methyl 2-(4-chlorophenyl)-2-cyanoacetate

C10H8ClNO2 — CID 12993819

IUPACmethyl 2-(4-chlorophenyl)-2-cyanoacetate
SMILESCOC(=O)C(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C10H8ClNO2/c1-14-10(13)9(6-12)7-2-4-8(11)5-3-7/h2-5,9H,1H3
InChIKeyPUUGLTAWMUIHBS-UHFFFAOYSA-N
MW209.63 g/mol
LogP2.12
Rot. Bonds2

About methyl 2-(4-chlorophenyl)-2-cyanoacetate

methyl 2-(4-chlorophenyl)-2-cyanoacetate (PubChem CID 12993819) has the molecular formula C10H8ClNO2 and a molecular weight of 209.63 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-2-cyanoacetate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-2-cyanoacetate
PubChem CID12993819
Molecular FormulaC10H8ClNO2
Molecular Weight209.63 g/mol
Exact Mass209.02
IUPAC Namemethyl 2-(4-chlorophenyl)-2-cyanoacetate
SMILESCOC(=O)C(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C10H8ClNO2/c1-14-10(13)9(6-12)7-2-4-8(11)5-3-7/h2-5,9H,1H3
InChIKeyPUUGLTAWMUIHBS-UHFFFAOYSA-N
XLogP2.12
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.63
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-2-cyanoacetate?
The IUPAC name of methyl 2-(4-chlorophenyl)-2-cyanoacetate (CID 12993819) is methyl 2-(4-chlorophenyl)-2-cyanoacetate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-2-cyanoacetate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-2-cyanoacetate is COC(=O)C(C#N)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-(4-chlorophenyl)-2-cyanoacetate?
The InChIKey is PUUGLTAWMUIHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2/c1-14-10(13)9(6-12)7-2-4-8(11)5-3-7/h2-5,9H,1H3.
What are the key properties of methyl 2-(4-chlorophenyl)-2-cyanoacetate?
methyl 2-(4-chlorophenyl)-2-cyanoacetate has a molecular weight of 209.63 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-2-cyanoacetate is sourced from PubChem (CID 12993819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).